Detailed information for compound 284685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 780.771 | Formula: C46H36O12
  • H donors: 4 H acceptors: 8 LogP: 7.81 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)c1cc2ccc1OCc1ccc(cc1)COc1ccc(cc1C(=O)O)Cc1ccc(OCc3ccc(COc4ccc(C2)cc4C(=O)O)cc3)c(c1)C(=O)O
  • InChi: 1S/C46H36O12/c47-43(48)35-19-31-9-13-39(35)55-23-27-1-2-28(4-3-27)24-56-40-14-10-32(20-36(40)44(49)50)18-34-12-16-42(38(22-34)46(53)54)58-26-30-7-5-29(6-8-30)25-57-41-15-11-33(17-31)21-37(41)45(51)52/h1-16,19-22H,17-18,23-26H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)
  • InChiKey: VVMFSBWGFWJVCW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1693 1
Plasmodium falciparum glutathione reductase 0.0095 0.2653 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.1693 0.623
Echinococcus granulosus thioredoxin glutathione reductase 0.0095 0.2672 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0907 0.3421
Toxoplasma gondii thioredoxin reductase 0.0095 0.2653 1
Brugia malayi hypothetical protein 0.004 0.072 0.2256
Brugia malayi glutathione reductase 0.0095 0.2653 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0033 0.0465 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0033 0.0465 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0095 0.2653 0.2985
Brugia malayi Bromodomain containing protein 0.0083 0.2255 0.8406
Entamoeba histolytica hypothetical protein 0.004 0.072 0.5
Leishmania major trypanothione reductase 0.0095 0.2653 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0216 0.6941 0.8837
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.1653 0.6076
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.024 0.7793 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0033 0.0465 0.5
Schistosoma mansoni hypothetical protein 0.0023 0.0117 0.0042
Loa Loa (eye worm) hypothetical protein 0.0079 0.2087 0.7866
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.1693 0.5614
Mycobacterium tuberculosis Probable oxidoreductase 0.024 0.7793 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.072 0.065
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.024 0.7793 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0216 0.6941 0.8837
Plasmodium falciparum thioredoxin reductase 0.0095 0.2653 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.1653 0.6076
Brugia malayi Bromodomain containing protein 0.0043 0.0811 0.2622
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0033 0.0465 0.1234
Trichomonas vaginalis glutathione reductase, putative 0.0033 0.0465 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.1693 0.5614
Loa Loa (eye worm) hypothetical protein 0.0043 0.0814 0.307
Loa Loa (eye worm) glutathione reductase 0.0095 0.2653 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0216 0.6941 0.8837
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0033 0.0465 0.1502
Entamoeba histolytica hypothetical protein 0.004 0.072 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0718 0.2477
Plasmodium vivax glutathione reductase, putative 0.0095 0.2653 1
Trypanosoma cruzi trypanothione reductase, putative 0.0095 0.2653 1
Entamoeba histolytica hypothetical protein 0.004 0.072 0.5
Schistosoma mansoni bromodomain containing protein 0.007 0.1794 0.1732
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0033 0.0465 0.5
Mycobacterium tuberculosis Probable reductase 0.0216 0.6941 0.8837
Loa Loa (eye worm) hypothetical protein 0.0047 0.0982 0.3704
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.072 0.2483
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1693 1
Plasmodium vivax thioredoxin reductase, putative 0.0095 0.2653 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.1693 0.1676
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0033 0.0465 0.0393
Schistosoma mansoni hypothetical protein 0.004 0.072 0.065
Trypanosoma brucei trypanothione reductase 0.0095 0.2653 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1693 1
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0117 0.044
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.1693 0.623
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0216 0.6941 0.8837
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0033 0.0465 0.1502
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.024 0.7793 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0095 0.2672 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.072 0.2483
Loa Loa (eye worm) thioredoxin reductase 0.0095 0.2653 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0192 0.0449
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0192 0.0449
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0718 0.2477
Mycobacterium tuberculosis Probable dehydrogenase 0.0216 0.6941 0.8837
Treponema pallidum NADH oxidase 0.0033 0.0465 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0033 0.0465 0.5
Brugia malayi PHD-finger family protein 0.0028 0.0285 0.0512
Entamoeba histolytica hypothetical protein 0.004 0.072 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1693 0.163
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0192 0.0118
Brugia malayi Thioredoxin reductase 0.0095 0.2653 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1693 0.163

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 292 uM Concentration of the compound that produced 50% reversal of pancuronium induced neuromuscular block in the chick biventer assay ChEMBL. 11858995
EC50 (functional) = 563 uM Concentration of the compound that produced 50% reversal of gallamine induced neuromuscular block in the chick biventer assay ChEMBL. 11858995
Ka (functional) = 2500 M-1 Tested for association constant against pancuronium relaxant in chick biventer muscle preparation ChEMBL. 11858995
Ka (functional) = 3275 M-1 Tested for association constant against gallamine relaxant in chick biventer muscle preparation ChEMBL. 11858995

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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